<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">The problem you're experiencing is very probably popping out because of a bad instruction dirtying the memory somewhere..<DIV>I was able to track a possible problem not connected with the force pointer (though related with the warnings that ifort was</DIV><DIV>printing out in your output file).. after this fix (committed now in CVS) I can run your input file both with NAG and with g95:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> Number of electrons: 1080</DIV><DIV> Number of occupied orbitals: 540</DIV><DIV> Number of orbital functions: 2808</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> Number of independent orbital functions: 2808</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> Extrapolation method: initial_guess</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> SCF WAVEFUNCTION OPTIMIZATION</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> Step Update method Time Convergence Total energy</DIV><DIV> -----------------------------------------------------------------------------</DIV><DIV> ----------------------------------- OT --------------------------------------</DIV><DIV> Allowing for rotations: F</DIV><DIV> minimizer : DIIS : direct inversion </DIV><DIV> in the iterative subspace</DIV><DIV> using : - 7 diis vectors</DIV><DIV> - safer DIIS on</DIV><DIV> preconditioner : FULL_KINETIC : cholesky inversion of T + eS</DIV><DIV> stepsize : 0.15000000</DIV><DIV> energy_gap : 0.20000000</DIV><DIV> eps_taylor : 0.10000E-15</DIV><DIV> max_taylor : 4</DIV><DIV> </DIV><DIV> ----------------------------------- OT --------------------------------------</DIV><DIV> 1 OT DIIS 0.15E+00 906.31 0.0104124696 -2034.0437223707</DIV><DIV> 2 OT DIIS 0.15E+00 753.14 0.0079131310 -2055.1464826211</DIV><DIV> 3 OT DIIS 0.15E+00 746.54 0.0063728300 -2076.3119871662</DIV><DIV> 4 OT DIIS 0.15E+00 779.70 0.0050762793 -2086.0129069723</DIV><DIV>...</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Can you try to update cp2k and recompile it?</DIV><DIV>In case it should fail again can you try with the latest intel fortan compiler? </DIV><DIV>Let us know</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Teo</DIV><DIV><BR><DIV><DIV>On 30 May 2007, at 18:40, Nichols A. Romero wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite">Here it is. I am using<BR>Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 9.1 Build 20070109 Package ID: l_fc_c_9.1.041<BR><BR>with the unchecked version the crashes are random. With the checked version the CP2K will fail immediately. I attached a gzipped version of the output. <BR><BR>Let me know if there is any additional information that you need.<BR><BR><BR><DIV><SPAN class="gmail_quote">On 5/30/07, <B class="gmail_sendername">Teodoro Laino</B> <<A href="mailto:teodor...@gmail.com">teodor...@gmail.com </A>> wrote:</SPAN><BLOCKQUOTE class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><DIV style="">Please post your input file..<DIV><BR></DIV><DIV>teo<SPAN class="q"> <DIV><DIV><DIV>On 30 May 2007, at 17:48, Nichols A. Romero wrote:</DIV><BR><BLOCKQUOTE type="cite"><SPAN style="border-collapse: separate; border-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"> which I can post upon request.</SPAN></BLOCKQUOTE></DIV><BR></DIV></SPAN></DIV><BR> </DIV><BR> </BLOCKQUOTE></DIV><BR><BR clear="all"><BR>-- <BR>Nichols A. Romero, Ph.D.<BR>1613 Denise Dr. Apt. D<BR>Forest Hill, MD 21050<BR>443-567-8328 (C)<BR>410-306-0709 (O)<BR><BR> <BR> <BR><SPAN><DIV><cubicGauche.inp.300></DIV></SPAN><SPAN><DIV><cubicGauche.out.gz></DIV></SPAN></BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>